Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3168 |
3127 |
11.17 |
|
|
|
2 |
A' |
1582 |
1561 |
11.60 |
|
|
|
3 |
A' |
1243 |
1227 |
8.53 |
|
|
|
4 |
A' |
886 |
874 |
92.26 |
|
|
|
5 |
A' |
813 |
803 |
129.04 |
|
|
|
6 |
A' |
618 |
610 |
14.17 |
|
|
|
7 |
A' |
380 |
375 |
0.21 |
|
|
|
8 |
A' |
276 |
272 |
0.22 |
|
|
|
9 |
A' |
171 |
168 |
0.72 |
|
|
|
10 |
A" |
770 |
760 |
22.37 |
|
|
|
11 |
A" |
461 |
455 |
3.46 |
|
|
|
12 |
A" |
199 |
196 |
0.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5282.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 5214.1 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.404 |
|
|
|
2 |
C |
0.671 |
|
|
|
3 |
H |
0.150 |
|
|
|
4 |
Cl |
-0.137 |
|
|
|
5 |
Cl |
-0.178 |
|
|
|
6 |
Cl |
-0.101 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.758 |
0.228 |
0.000 |
0.792 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.246 |
-0.916 |
0.000 |
y |
-0.916 |
-49.156 |
0.000 |
z |
0.000 |
0.000 |
-49.873 |
|
Traceless |
| x | y | z |
x |
3.268 |
-0.916 |
0.000 |
y |
-0.916 |
-1.096 |
0.000 |
z |
0.000 |
0.000 |
-2.172 |
|
Polar |
3z2-r2 | -4.343 |
x2-y2 | 2.910 |
xy | -0.916 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.830 |
0.964 |
0.000 |
y |
0.964 |
13.687 |
0.000 |
z |
0.000 |
0.000 |
6.848 |
<r2> (average value of r
2) Å
2
<r2> |
258.147 |
(<r2>)1/2 |
16.067 |